Resonating Hartree-Fock Ground State in Carbon Mono-Oxide : Condensed Matter and Statistical Physics

概要

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The ground state of carbon mono-oxide with increased bond length has an electron correlation which is never obtained by a single unrestricted Hartree-Fock (UHF) wave function. Dissociating CO has three UHF states which converge to the correct dissociation limit, two of them are of axial spin density wave (ASDW) type and another is of axial spin wave (ASW) type. One of them, ASDW_1, bifurcates from the restricted Hartree-Fock (RHF) ground state, but the other two, ASDW_2 and ASW, which have lower energies than ASDW_1, do not bifurcate from ASDW_1 and RHF but cross with RHF. Configuration analysis shows that none of them contains all the essential configurations in the ground state wave function. However, a superposition of projected ASDW_1 and ASDW_2 (or ASW) wave functions gives a good approximation to the ground state, showing that it is in resonance of the two UHF states, namely two different kinds of collective correlation are resonating. The resonating UHF ground state is shown to originate from the double well structure of the UHF variational energy surface which yields two UHF states with nearly degenerate energies.
理論物理学刊行会の論文
1988-10-25